Electronically excited states of molecules are at the heart of photochemistry, photophysics,
as well as photobiology and also play a role in material science. Their theoretical description …

Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …

Theoretical simulations of electronic excitations and associated processes in molecules are
indispensable for fundamental research and technological innovations. However, such …

Creating functional electrical circuits using individual or ensemble molecules, often termed
as “molecular-scale electronics”, not only meets the increasing technical demands of the …

Over the last 20 to 25 years theoretical chemistry (particularly theoretical chemical kinetics)
has played an increasingly important role in developing chemical kinetics models for …

Ultrafast photochemical reactions in liquids occur on similar or shorter time scales compared
to the equilibration of the optically populated excited state. This equilibration involves the …

Intersystem crossing is a radiationless process that can take place in a molecule irradiated
by UV‐Vis light, thereby playing an important role in many environmental, biological and …

Multireference electron correlation methods describe static and dynamical electron
correlation in a balanced way and, therefore, can yield accurate and predictive results even …

We discuss a theoretical approach that employs machine learning potential energy surfaces
(ML-PESs) in the nonadiabatic dynamics simulation of polyatomic systems by taking 6 …

We review state-of-the-art nonadiabatic molecular dynamics methods, with focus on the
comparison of two general strategies: the “direct” one, in which the potential energy surfaces …